#------------------------------------------------------------------------------
#$Date: 2021-04-04 12:55:56 +0300 (Sun, 04 Apr 2021) $
#$Revision: 263573 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/85/4518550.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4518550
loop_
_publ_author_name
'Fernandes, Tiago A.'
'Costa, Inês F M'
'Jorge, Paula'
'Sousa, Ana Catarina'
'André, Vânia'
'Cerca, Nuno'
'Kirillov, Alexander M.'
_publ_section_title
;
 Silver(I) Coordination Polymers Immobilized into Biopolymer Films for
 Antimicrobial Applications.
;
_journal_issue                   11
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              12836
_journal_page_last               12844
_journal_paper_doi               10.1021/acsami.0c19446
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C5 H4 Ag O5'
_chemical_formula_weight         251.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-10-08 deposited with the CCDC.	2020-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 132.675(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.0157(9)
_cell_length_b                   7.5287(5)
_cell_length_c                   12.3181(7)
_cell_measurement_reflns_used    787
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.467
_cell_measurement_theta_min      3.112
_cell_volume                     1228.36(16)
_computing_cell_refinement       'BRUKER SMART (Bruker, 2014)'
_computing_data_collection       'BRUKER SMART (Bruker, 2014)'
_computing_data_reduction        'BRUKER SAINT (Bruker, 2014)'
_computing_molecular_graphics    'Mercury 2020.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.850
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.850
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7878
_diffrn_reflns_point_group_measured_fraction_full 0.850
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.467
_diffrn_reflns_theta_min         3.112
_exptl_absorpt_coefficient_mu    3.245
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.725
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0394P)²+7.6003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1016
_reflns_number_total             1100
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c19446_si_002.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4518549--4518550.cif.
;
_cod_original_cell_volume        1228.36(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4518550
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.563
_shelx_estimated_absorpt_t_max   0.881
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6273(3) 0.7960(5) 0.6859(5) 0.0198(8) Uani 1 1 d . . . . .
C2 C 0.5617(3) 0.6390(5) 0.5937(5) 0.0169(8) Uani 1 1 d . . . . .
C3 C 0.4986(3) 0.6578(6) 0.4420(5) 0.0192(8) Uani 1 1 d . . . . .
H3 H 0.4974 0.7652 0.4036 0.023 Uiso 1 1 calc R U . . .
C4 C 0.4373(3) 0.5201(6) 0.3466(5) 0.0173(8) Uani 1 1 d . . . . .
C5 C 0.3735(3) 0.5471(6) 0.1832(5) 0.0209(8) Uani 1 1 d . . . . .
O1 O 0.7163(3) 0.7984(5) 0.7400(4) 0.0318(8) Uani 1 1 d . . . . .
O2 O 0.5874(3) 0.9241(5) 0.6954(5) 0.0342(9) Uani 1 1 d . . . . .
O1W O 0.3773(4) 0.9099(6) 0.5343(6) 0.0511(13) Uani 1 1 d . . . . .
O3 O 0.3632(3) 0.7016(5) 0.1373(4) 0.0340(8) Uani 1 1 d . . . . .
O4 O 0.3358(3) 0.4124(5) 0.1025(4) 0.0353(9) Uani 1 1 d . . . . .
Ag01 Ag 0.74631(3) 0.59371(5) 0.62653(4) 0.02937(18) Uani 1 1 d . . . . .
H1W H 0.4410 0.9100 0.5854 0.044 Uiso 1 1 d . U . . .
H2W H 0.3496 0.9611 0.4525 0.044 Uiso 1 1 d . U . . .
H4O H 0.3000 0.4441 0.0126 0.044 Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 123.2(4) . . ?
O1 C1 C2 118.7(4) . . ?
O2 C1 C2 117.9(4) . . ?
C3 C2 C4 120.1(4) . 5_666 ?
C3 C2 C1 116.4(4) . . ?
C4 C2 C1 123.5(4) 5_666 . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C2 118.5(4) . 5_666 ?
C3 C4 C5 118.6(4) . . ?
C2 C4 C5 122.9(4) 5_666 . ?
O4 C5 O3 124.2(4) . . ?
O4 C5 C4 117.6(4) . . ?
O3 C5 C4 118.3(4) . . ?
C1 O1 Ag01 113.4(3) . . ?
C1 O1 Ag01 92.2(3) . 4_656 ?
Ag01 O1 Ag01 150.76(15) . 4_656 ?
C1 O2 Ag01 93.0(3) . 4_656 ?
H1W O1W H2W 106.7 . . ?
C5 O3 Ag01 91.7(3) . 2_655 ?
C5 O3 Ag01 116.9(3) . 8_465 ?
Ag01 O3 Ag01 103.33(13) 2_655 8_465 ?
C5 O4 Ag01 92.3(3) . 2_655 ?
C5 O4 H4O 109.3 . . ?
Ag01 O4 H4O 17.07 2_655 . ?
O1 Ag01 O4 144.58(13) . 2_655 ?
O1 Ag01 O3 104.87(13) . 2_655 ?
O4 Ag01 O3 51.84(11) 2_655 2_655 ?
O1 Ag01 O3 94.98(12) . 8_566 ?
O4 Ag01 O3 102.93(13) 2_655 8_566 ?
O3 Ag01 O3 76.67(13) 2_655 8_566 ?
O1 Ag01 O2 114.94(14) . 4_646 ?
O4 Ag01 O2 98.47(14) 2_655 4_646 ?
O3 Ag01 O2 134.64(14) 2_655 4_646 ?
O3 Ag01 O2 79.04(12) 8_566 4_646 ?
O1 Ag01 O1 104.50(4) . 4_646 ?
O4 Ag01 O1 87.03(13) 2_655 4_646 ?
O3 Ag01 O1 137.47(13) 2_655 4_646 ?
O3 Ag01 O1 130.06(12) 8_566 4_646 ?
O2 Ag01 O1 51.02(11) 4_646 4_646 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.253(5) . ?
C1 O2 1.254(6) . ?
C1 C2 1.504(5) . ?
C2 C3 1.387(6) . ?
C2 C4 1.399(6) 5_666 ?
C3 C4 1.384(6) . ?
C3 H3 0.9300 . ?
C4 C2 1.399(6) 5_666 ?
C4 C5 1.510(6) . ?
C5 O4 1.250(6) . ?
C5 O3 1.251(6) . ?
O1 Ag01 2.376(3) . ?
O1 Ag01 2.569(3) 4_656 ?
O2 Ag01 2.552(4) 4_656 ?
O1W H1W 0.856 . ?
O1W H2W 0.855 . ?
O3 Ag01 2.534(4) 2_655 ?
O3 Ag01 2.539(4) 8_465 ?
O4 Ag01 2.520(4) 2_655 ?
O4 H4O 0.855(4) . ?
Ag01 O4 2.520(4) 2_655 ?
Ag01 O3 2.534(4) 2_655 ?
Ag01 O3 2.539(4) 8_566 ?
Ag01 O2 2.552(4) 4_646 ?
Ag01 O1 2.569(3) 4_646 ?
